diff --git a/.github/workflows/black.yml b/.github/workflows/black.yml
deleted file mode 100644
index f1938c1..0000000
--- a/.github/workflows/black.yml
+++ /dev/null
@@ -1,15 +0,0 @@
-# .github/workflows/black.yml
-name: Black
-on: push
-jobs:
-  coverage:
-    runs-on: ubuntu-latest
-    steps:
-    - uses: actions/checkout@v2
-    - uses: actions/setup-python@v1
-      with:
-        python-version: '3.8'
-        architecture: x64
-    - run: pip install nox==2019.11.9
-    - run: pip install poetry==1.0.9
-    - run: nox --sessions black
diff --git a/.github/workflows/coverage.yml b/.github/workflows/coverage.yml
index 52cc6bf..88dfa04 100644
--- a/.github/workflows/coverage.yml
+++ b/.github/workflows/coverage.yml
@@ -5,13 +5,13 @@ jobs:
   coverage:
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/checkout@v2
-    - uses: actions/setup-python@v1
-      with:
-        python-version: '3.8'
-        architecture: x64
-    - run: pip install nox==2019.11.9
-    - run: pip install poetry==1.0.5
-    - run: nox --sessions tests-3.8 coverage
-      env:
-        CODECOV_TOKEN: ${{secrets.CODECOV_TOKEN}}
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v1
+        with:
+          python-version: ["3.10", "3.11"]
+          architecture: x64
+      - run: pip install nox==2019.11.9
+      - run: pip install poetry==1.0.5
+      - run: nox --sessions tests-3.8 coverage
+        env:
+          CODECOV_TOKEN: ${{secrets.CODECOV_TOKEN}}
diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml
index bffcda3..969939c 100644
--- a/.github/workflows/tests.yml
+++ b/.github/workflows/tests.yml
@@ -15,14 +15,14 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest, macOS-latest]
-        python-version: ['3.8']
+        python-version: ["3.10", "3.11"]
     name: Python ${{ matrix.python-version }} OS ${{ matrix.os }}
     steps:
-    - uses: actions/checkout@v2
-    - uses: actions/setup-python@v1
-      with:
-        python-version: ${{ matrix.python-version }}
-        architecture: x64
-    - run: pip install nox==2019.11.9
-    - run: pip install poetry==1.0.5
-    - run: nox
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v1
+        with:
+          python-version: ${{ matrix.python-version }}
+          architecture: x64
+      - run: pip install nox==2019.11.9
+      - run: pip install poetry==1.0.5
+      - run: nox
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
new file mode 100644
index 0000000..cd170b7
--- /dev/null
+++ b/.pre-commit-config.yaml
@@ -0,0 +1,52 @@
+exclude: .github
+repos:
+  - repo: local
+    hooks:
+      - id: black
+        name: black
+        entry: black
+        language: system
+        types: [python]
+        require_serial: true
+      - id: check-added-large-files
+        name: Check for added large files
+        entry: check-added-large-files
+        language: system
+      - id: check-toml
+        name: Check Toml
+        entry: check-toml
+        language: system
+        types: [toml]
+      - id: check-yaml
+        name: Check Yaml
+        entry: check-yaml
+        language: system
+        types: [yaml]
+      - id: end-of-file-fixer
+        name: Fix End of Files
+        entry: end-of-file-fixer
+        language: system
+        types: [text]
+        stages: [commit, push, manual]
+      - id: flake8
+        name: flake8
+        entry: flake8
+        language: system
+        types: [python]
+        require_serial: true
+      - id: reorder-python-imports
+        name: Reorder python imports
+        entry: reorder-python-imports
+        language: system
+        types: [python]
+        args: [--application-directories=src]
+      - id: trailing-whitespace
+        name: Trim Trailing Whitespace
+        entry: trailing-whitespace-fixer
+        language: system
+        types: [text]
+        stages: [commit, push, manual]
+  - repo: https://github.com/pre-commit/mirrors-prettier
+    rev: v2.3.0
+    hooks:
+      - id: prettier
diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md
index ae7afe1..ab486d0 100644
--- a/CODE_OF_CONDUCT.md
+++ b/CODE_OF_CONDUCT.md
@@ -14,22 +14,22 @@ appearance, race, religion, or sexual identity and orientation.
 Examples of behavior that contributes to creating a positive environment
 include:
 
-* Using welcoming and inclusive language
-* Being respectful of differing viewpoints and experiences
-* Gracefully accepting constructive criticism
-* Focusing on what is best for the community
-* Showing empathy towards other community members
+- Using welcoming and inclusive language
+- Being respectful of differing viewpoints and experiences
+- Gracefully accepting constructive criticism
+- Focusing on what is best for the community
+- Showing empathy towards other community members
 
 Examples of unacceptable behavior by participants include:
 
-* The use of sexualized language or imagery and unwelcome sexual attention or
- advances
-* Trolling, insulting/derogatory comments, and personal or political attacks
-* Public or private harassment
-* Publishing others' private information, such as a physical or electronic
- address, without explicit permission
-* Other conduct which could reasonably be considered inappropriate in a
- professional setting
+- The use of sexualized language or imagery and unwelcome sexual attention or
+  advances
+- Trolling, insulting/derogatory comments, and personal or political attacks
+- Public or private harassment
+- Publishing others' private information, such as a physical or electronic
+  address, without explicit permission
+- Other conduct which could reasonably be considered inappropriate in a
+  professional setting
 
 ## Our Responsibilities
 
diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md
index 886388d..0e2205e 100644
--- a/CONTRIBUTING.md
+++ b/CONTRIBUTING.md
@@ -10,7 +10,7 @@ evaluating changes, and helping you handle your pull requests.
 
 ## Reporting a Bug
 
-A bug is a *demonstratable problem* caused by the code in this repository.
+A bug is a _demonstratable problem_ caused by the code in this repository.
 
 Before opening a bug report:
 
@@ -23,7 +23,6 @@ A good bug report should not leave others needing to chase you up for more
 information. So please try to be as detailed as possible in your report,
 answer at least these questions:
 
-
 1. Which version of `kallisto` are you using? The current version is always
    a subject to change, so be more specific.
 2. What is your environment (your laptop, the cluster of the university)?
@@ -34,7 +33,6 @@ answer at least these questions:
 
 All these details will help people to fix any potential bugs.
 
-
 ## Suggesting a New Feature
 
 Feature requests are welcome. But take a moment to find out if your idea fits
@@ -42,30 +40,26 @@ the scope and goals of the project. It is up to you to provide a strong
 argument to convince the project's developers of the benefits of this feature.
 Please provide as much detail and context as possible.
 
-
 ## Implementing a New Feature
 
-
 Contributions are welcome via Github pull requests.
 
-
-- Each pull request should implement *one* feature or fix *one* bug.
+- Each pull request should implement _one_ feature or fix _one_ bug.
   If you want to add or fix more than one thing, submit more than one
   pull request.
 - Do not commit changes to files that are irrelevant to your feature or
-  bugfix (*e.g.* `.gitignore`).
+  bugfix (_e.g._ `.gitignore`).
 - Be willing to accept criticism and work on improving your code.
 - Do not add third-party dependencies, the `kallisto` program should be usable as
   standalone.
 - Make sure the tests run successful on more than
-  your local machine (*e.g.* on cluster of your university).
-  
+  your local machine (_e.g._ on cluster of your university).
+
   Please sign-off your commits
-  
-  
+
 ### For New Contributors
 
-If you never created a pull request before you can learn how to do this 
+If you never created a pull request before you can learn how to do this
 from [this great tutorial](https://app.egghead.io/courses/how-to-contribute-to-an-open-source-project-on-github)
 
 Don't know where to start?
@@ -73,7 +67,7 @@ You can start by looking through these [help-wanted issues](https://github.com/f
 
 ## Sign Your Work
 
-The sign-off is a simple line at the end of the explanation for a commit. All 
+The sign-off is a simple line at the end of the explanation for a commit. All
 commits needs to be signed. Your signature certifies that you wrote the patch or
 otherwise have the right to contribute the material. The rules are pretty simple,
 if you can certify the below (from [developercertificate.org](https://developercertificate.org/)):
diff --git a/README.md b/README.md
index b4002cf..f76c8e3 100644
--- a/README.md
+++ b/README.md
@@ -28,11 +28,10 @@
 
 # Introduction
 
-We developed the `kallisto` program for the efficient and robust calculation of atomic features using molecular geometries either in a ``xmol`` or a ``Turbomole`` format.
-Furthermore, several modelling tools are implemented, e.g., to calculate root-mean squared deviations via quaternions (including rotation matrices), sorting of molecular geometries and many more. All features of ``kallisto`` are described in detail within our [documentation](https://ehjc.gitbook.io/kallisto/) ([GitBook repository](https://github.com/f3rmion/gitbook-kallisto)).
+We developed the `kallisto` program for the efficient and robust calculation of atomic features using molecular geometries either in a `xmol` or a `Turbomole` format.
+Furthermore, several modelling tools are implemented, e.g., to calculate root-mean squared deviations via quaternions (including rotation matrices), sorting of molecular geometries and many more. All features of `kallisto` are described in detail within our [documentation](https://ehjc.gitbook.io/kallisto/) ([GitBook repository](https://github.com/f3rmion/gitbook-kallisto)).
 
-Main dependencies
------------------
+## Main dependencies
 
 ```bash
 click 7.1.2 Composable command line interface toolkit
@@ -43,30 +42,30 @@ scipy 1.6.0 SciPy: Scientific Library for Python
 
 For a list of all dependencies have a look at the pyproject.toml file.
 
-Installation from PyPI
-----------------------
+## Installation from PyPI
+
+To install `kallisto` via `pip` use our published PyPI package
 
-To install ``kallisto`` via `pip` use our published PyPI package
 ```bash
 pip install kallisto
 ```
 
-Installation from Source
-------------------------
+## Installation from Source
+
+Requirements to install `kallisto`from sources:
 
-Requirements to install ``kallisto``from sources:
 - [poetry](https://python-poetry.org/docs/#installation)
 - [pyenv](https://github.com/pyenv/pyenv#installation) or [conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html)
 - python >=3.7
 
-First check that ``poetry`` is running correctly (v1.0.10 at the time of writing)
+First check that `poetry` is running correctly (v1.0.10 at the time of writing)
 
 ```bash
 > poetry --version
 Poetry version 1.0.10
 ```
 
-Create a virtual environment (via ``pyenv`` or ``conda``) and activate it. Afterwards, clone the ``kallisto`` project from GitHub and install it using ``poetry``
+Create a virtual environment (via `pyenv` or `conda`) and activate it. Afterwards, clone the `kallisto` project from GitHub and install it using `poetry`
 
 ```bash
 > git clone git@github.com:AstraZeneca/kallisto.git
@@ -74,38 +73,37 @@ Create a virtual environment (via ``pyenv`` or ``conda``) and activate it. After
 > poetry install
 ```
 
-Testing suite
--------------
+## Testing suite
 
-The ``kallisto`` project uses [nox](https://nox.thea.codes/en/stable/tutorial.html#installation) as an automated unit test suite, which is therefore an additional dependency.
+The `kallisto` project uses [nox](https://nox.thea.codes/en/stable/tutorial.html#installation) as an automated unit test suite, which is therefore an additional dependency.
 
 ### Default nox session
 
-The default session includes: linting (lint), type checks (mypy, pytype), and unit tests (tests). 
+The default session includes: linting (lint), type checks (mypy, pytype), and unit tests (tests).
 
 ```bash
 > nox
 ```
 
-When everything runs smoothly through, you are ready to go! After one successful nox run, we can reuse the created virtual environment via the ``-r`` flag.
+When everything runs smoothly through, you are ready to go! After one successful nox run, we can reuse the created virtual environment via the `-r` flag.
 
 ```bash
 > nox -r
 ```
 
-Different unit test sessions are implemented (check the noxfile.py). They can be called separately via the run session ``-rs`` flag.
+Different unit test sessions are implemented (check the noxfile.py). They can be called separately via the run session `-rs` flag.
 
 ### Tests
 
 Run all unit tests that are defined in the /tests directory.
 
-```bash 
+```bash
 > nox -rs tests
 ```
 
 ### Lint
 
-``kallisto`` uses the [flake8](https://flake8.pycqa.org/en/latest/) linter (check the .flake8 config file).
+`kallisto` uses the [flake8](https://flake8.pycqa.org/en/latest/) linter (check the .flake8 config file).
 
 ```bash
 > nox -rs lint
@@ -113,15 +111,15 @@ Run all unit tests that are defined in the /tests directory.
 
 ### Black
 
-``kallisto`` uses the [black](https://github.com/psf/black) code formatter.
+`kallisto` uses the [black](https://github.com/psf/black) code formatter.
 
-```bash 
+```bash
 > nox -rs black
 ```
 
 ### Safety
 
-``kallisto`` checks the security of dependencies via [safety](https://pyup.io/safety/).
+`kallisto` checks the security of dependencies via [safety](https://pyup.io/safety/).
 
 ```bash
 > nox -rs safety
@@ -129,7 +127,7 @@ Run all unit tests that are defined in the /tests directory.
 
 ### Mypy
 
-``kallisto`` checks for static types via [mypy](https://github.com/python/mypy) (check the mypy.ini config file).
+`kallisto` checks for static types via [mypy](https://github.com/python/mypy) (check the mypy.ini config file).
 
 ```bash
 > nox -rs mypy
@@ -137,7 +135,7 @@ Run all unit tests that are defined in the /tests directory.
 
 ### Pytype
 
-``kallisto`` furthermore uses [pytype](https://github.com/google/pytype) for type checks.
+`kallisto` furthermore uses [pytype](https://github.com/google/pytype) for type checks.
 
 ```bash
 > nox -rs pytype
@@ -147,17 +145,15 @@ Run all unit tests that are defined in the /tests directory.
 
 Unit test [coverage](https://coverage.readthedocs.io/en/coverage-5.4/) can be checked as well.
 
-
 ```bash
 > nox -rs coverage
 ```
 
-Reference
----------
+## Reference
 
 Always cite:
 
-Eike Caldeweyher, J. Open Source Softw., *2021*, 6, 3050. DOI: [10.21105/joss.03050](https://doi.org/10.21105/joss.03050)
+Eike Caldeweyher, J. Open Source Softw., _2021_, 6, 3050. DOI: [10.21105/joss.03050](https://doi.org/10.21105/joss.03050)
 
 ```
 @article{Caldeweyher2021,
diff --git a/noxfile.py b/noxfile.py
index d055b08..b915a42 100644
--- a/noxfile.py
+++ b/noxfile.py
@@ -1,110 +1,109 @@
 # noxfile.py
-
-import os
-import tempfile
+from pathlib import Path
+from textwrap import dedent
 
 import nox
 from nox.sessions import Session
 
-nox.options.sessions = "lint", "mypy", "pytype", "tests"
+nox.options.sessions = "tests", "coverage"
 
 locations = "src", "tests", "noxfile.py"
 
 
-python_versions = ["3.9", "3.8"]
+python_versions = ["3.10", "3.11"]
 
 
-@nox.session(python=python_versions)
-def tests(session: Session) -> None:
-    args = session.posargs or ["--cov", "-m", "not e2e"]
-    session.run("poetry", "install", "--no-dev", external=True)
-    install_with_constraints(
-        session,
-        "coverage[toml]",
-        "pytest",
-        "pytest-cov",
-    )
-    session.run("pytest", *args)
+def activate_virtualenv_in_precommit_hooks(session: Session) -> None:
+    """Activate virtualenv in hooks installed by pre-commit.
 
+    This function patches git hooks installed by pre-commit to activate the
+    session's virtual environment. This allows pre-commit to locate hooks in
+    that environment when invoked from git.
 
-@nox.session(python=python_versions)
-def lint(session: Session) -> None:
-    args = session.posargs or locations
-    install_with_constraints(
-        session,
-        "flake8",
-        "flake8-bandit",
-        "flake8-black",
-        "flake8-bugbear",
-        "flake8-import-order",
-    )
-    session.run("flake8", *args)
-
-
-@nox.session(python="3.8")
-def black(session: Session) -> None:
-    args = session.posargs or locations
-    install_with_constraints(session, "black")
-    session.run("black", *args)
-
-
-@nox.session(python="3.8")
-def safety(session: Session) -> None:
-    with tempfile.TemporaryDirectory() as tmpdirname:
-        session.run(
-            "poetry",
-            "export",
-            "--dev",
-            "--format=requirements.txt",
-            "--without-hashes",
-            f"--output={os.path.join(tmpdirname, 'poetry-export.out')}",
-            external=True,
-        )
-        install_with_constraints(session, "safety")
-        session.run(
-            "safety",
-            "check",
-            f"--file={os.path.join(tmpdirname, 'safety-check.out')}",
-            "--full-report",
+    Args:
+        session: The Session object.
+    """
+    if session.bin is None:
+        return
+
+    virtualenv = session.env.get("VIRTUAL_ENV")
+    if virtualenv is None:
+        return
+
+    hookdir = Path(".git") / "hooks"
+    if not hookdir.is_dir():
+        return
+
+    for hook in hookdir.iterdir():
+        if hook.name.endswith(".sample") or not hook.is_file():
+            continue
+
+        text = hook.read_text()
+        bindir = repr(session.bin)[1:-1]  # strip quotes
+        if not (
+            Path("A") == Path("a") and bindir.lower() in text.lower() or bindir in text
+        ):
+            continue
+
+        lines = text.splitlines()
+        if not (lines[0].startswith("#!") and "python" in lines[0].lower()):
+            continue
+
+        header = dedent(
+            f"""\
+            import os
+            os.environ["VIRTUAL_ENV"] = {virtualenv!r}
+            os.environ["PATH"] = os.pathsep.join((
+                {session.bin!r},
+                os.environ.get("PATH", ""),
+            ))
+            """
         )
 
+        lines.insert(1, header)
+        hook.write_text("\n".join(lines))
+
 
 @nox.session(python=python_versions)
-def mypy(session: Session) -> None:
-    args = session.posargs or locations
-    install_with_constraints(session, "mypy")
-    session.run("mypy", *args)
+def tests(session: Session) -> None:
+    session.install(".")
+    session.install("coverage[toml]", "pytest", "pygments")
+    try:
+        session.run("coverage", "run", "--parallel", "-m", "pytest", *session.posargs)
+    finally:
+        if session.interactive:
+            session.notify("coverage")
 
 
-@nox.session(python="3.7")
-def pytype(session: Session) -> None:
-    """Run the static type checker."""
-    args = session.posargs or ["--disable=import-error", *locations]
-    install_with_constraints(session, "pytype")
-    session.run("pytype", *args)
+@nox.session(python=python_versions)
+def coverage(session: Session) -> None:
+    args = session.posargs or ["report"]
 
+    session.install("coverage[toml]")
 
-@nox.session(python="3.8")
-def coverage(session: Session) -> None:
-    """Upload coverage data."""
-    install_with_constraints(session, "coverage[toml]", "codecov")
-    session.run("coverage", "xml", "--fail-under=0")
-    session.run("codecov", *session.posargs)
-
-
-def install_with_constraints(session: Session, *args, **kwargs) -> None:
-    with tempfile.TemporaryDirectory() as tmpdirname:
-        session.run(
-            "poetry",
-            "export",
-            "--dev",
-            "--format=requirements.txt",
-            "--without-hashes",
-            f"--output={os.path.join(tmpdirname, 'poetry-export.out')}",
-            external=True,
-        )
-        session.install(
-            f"--constraint={os.path.join(tmpdirname, 'poetry-export.out')}",
-            *args,
-            **kwargs,
-        )
+    if not session.posargs and any(Path().glob(".coverage.*")):
+        session.run("coverage", "combine")
+
+    session.run("coverage", *args)
+
+
+@nox.session(name="pre-commit", python=python_versions)
+def precommit(session: Session) -> None:
+    """Lint using pre-commit."""
+    args = session.posargs or ["run", "--all-files", "--show-diff-on-failure"]
+    session.install(
+        "black",
+        "darglint",
+        "flake8",
+        "flake8-bandit",
+        "flake8-bugbear",
+        "flake8-docstrings",
+        "flake8-rst-docstrings",
+        "pep8-naming",
+        "pre-commit",
+        "pre-commit-hooks",
+        "reorder-python-imports",
+    )
+    session.run("pre-commit", *args)
+    if args and args[0] == "install":
+        activate_virtualenv_in_precommit_hooks(session)
diff --git a/paper.md b/paper.md
index a586098..51b8e18 100644
--- a/paper.md
+++ b/paper.md
@@ -1,5 +1,5 @@
 ---
-title: 'kallisto: A command-line interface to simplify computational modelling and the generation of atomic features'
+title: "kallisto: A command-line interface to simplify computational modelling and the generation of atomic features"
 tags:
   - Python
   - Poetry
@@ -11,16 +11,15 @@ tags:
 authors:
   - name: Eike Caldeweyher^[Corresponding author]
     orcid: 0000-0002-3985-595X
-    affiliation: "1" 
+    affiliation: "1"
 
 affiliations:
- - name: Data Science and Modelling, Pharmaceutical Science, R&D, AstraZeneca, Gothenburg, Sweden
-   index: 1
+  - name: Data Science and Modelling, Pharmaceutical Science, R&D, AstraZeneca, Gothenburg, Sweden
+    index: 1
 
 date: 8 March 2021
 
 bibliography: paper.bib
-
 ---
 
 # Statement of Need
@@ -36,12 +35,12 @@ However, frequently we want to go beyond a structure-only approach thus incorpor
 The calculation of QM-based features relies often on well-established quantum chemistry methods like Kohn-Sham density functional theory (DFT) that is currently the workhorse of computational chemistry [@parr1980; @kohn1999].
 However, generating the feature space by DFT is computationally demanding and can become the computational bottleneck especially when aiming for high-throughput experiments with several hundred to thousands of molecules.
 
-Since there exists a critical need for an efficient yet accurate featurizer, we developed the ``kallisto`` command-line interface that is able to calculate QM-based atomic features for atoms and molecules efficiently (whole periodic table up to Radon).
+Since there exists a critical need for an efficient yet accurate featurizer, we developed the `kallisto` command-line interface that is able to calculate QM-based atomic features for atoms and molecules efficiently (whole periodic table up to Radon).
 The features are either interpolating high-level references (e.g., static/dynamic polarizabilities with time-dependent DFT data) or are parametrized [@caldeweyher2019] to reproduce QM references (e.g., DFT Hirshfeld [@hirshfeld1977] atomic partial charges).
-Molecular geometries need to have an [``xmol``](https://en.wikipedia.org/wiki/XYZ_file_format) or a [``Turbomole``](https://www.turbomole.org/wp-content/uploads/2019/11/Turbomole_Manual_7-4-1.pdf) like format to be processed by ``kallisto``.
+Molecular geometries need to have an [`xmol`](https://en.wikipedia.org/wiki/XYZ_file_format) or a [`Turbomole`](https://www.turbomole.org/wp-content/uploads/2019/11/Turbomole_Manual_7-4-1.pdf) like format to be processed by `kallisto`.
 Besides, we implemented several computational modelling helpers to simplify the development of high-throughput procedures.
 Some of those modelling helpers depend on the open-source [xtb](https://github.com/grimme-lab/xtb) tight-binding scheme that has been developed by Stefan Grimme and co-worker [@bannwarth2020].
-The ``kallisto`` software depends on the scientific libraries Numpy [@harris2020] and SciPy [@virtanen2020].
+The `kallisto` software depends on the scientific libraries Numpy [@harris2020] and SciPy [@virtanen2020].
 The [online documentation](https://ehjc.gitbook.io/kallisto/) covers all high-level functionalizations of this software mostly in terms of copy-paste recipes.
 Furthermore, we cover bits of the underlying theory and compare to experimental data as well as to other modern deep learning models.
 
@@ -50,7 +49,7 @@ Furthermore, we cover bits of the underlying theory and compare to experimental
 The following atomic and molecular features are available for all atoms up to Radon
 
 - Coordination numbers [@grimme2010; @caldeweyher2019]
-- Proximity shells 
+- Proximity shells
 - Environment-dependent electronegativity equilibration partial charges [@caldeweyher2019]
 - Environment- and charge-dependent dynamic polarizabilities [@grimme2010; @caldeweyher2019]
 - Environment- and charge-dependent van-der-Waals radii [@fedorov2018; @rahm2017; @mantina2009]
@@ -63,7 +62,7 @@ The following modelling helper are implemented
 - Breadth first sorting
 - Root mean squared deviation (quaternions) [@coutsias2004]
 - Substructure identifier
-- Substructure exchanger 
+- Substructure exchanger
 
 # Acknowledgements
 
diff --git a/poetry.lock b/poetry.lock
new file mode 100644
index 0000000..3a3dfc7
--- /dev/null
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+category = "dev"
+optional = false
+python-versions = ">=3.7"
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+description = "HTTP library with thread-safe connection pooling, file post, and more."
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+files = [
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+]
+
+[package.extras]
+brotli = ["brotli (>=1.0.9)", "brotlicffi (>=0.8.0)"]
+secure = ["certifi", "cryptography (>=1.9)", "idna (>=2.0.0)", "pyopenssl (>=17.1.0)", "urllib3-secure-extra"]
+socks = ["pysocks (>=1.5.6,!=1.5.7,<2.0)"]
+zstd = ["zstandard (>=0.18.0)"]
+
+[[package]]
+name = "wcwidth"
+version = "0.2.6"
+description = "Measures the displayed width of unicode strings in a terminal"
+category = "dev"
+optional = false
+python-versions = "*"
+files = [
+    {file = "wcwidth-0.2.6-py2.py3-none-any.whl", hash = "sha256:795b138f6875577cd91bba52baf9e445cd5118fd32723b460e30a0af30ea230e"},
+    {file = "wcwidth-0.2.6.tar.gz", hash = "sha256:a5220780a404dbe3353789870978e472cfe477761f06ee55077256e509b156d0"},
+]
+
+[metadata]
+lock-version = "2.0"
+python-versions = ">=3.9,<3.13"
+content-hash = "4b9258f542a1e6c917960e247984f85166260bb4b04ebbf9e637c4a4fc09008d"
diff --git a/pyproject.toml b/pyproject.toml
index 8d501d5..15f6ed6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "kallisto"
-version = "1.0.9"
+version = "1.0.10"
 description = "The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented."
 license = "Apache 2.0"
 readme = "README.md"
@@ -10,10 +10,10 @@ keywords = ["chemistry", "computational-chemistry", "quantum-chemistry", "machin
 authors = ["Eike Caldeweyher <hello@eikecaldeweyher.de>", "Rocco Meli <rocco.meli@biodtp.ox.ac.uk>", "Philipp Pracht <pracht@thch.uni-bonn.de>"]
 
 [tool.poetry.dependencies]
-python = "^3.8"
+python = ">=3.10,<3.13"
 click = "^8.0.0"
 numpy = "^1.19.0"
-scipy = "1.9.2"
+scipy = "^1.10.0"
 
 [tool.poetry.dev-dependencies]
 pytest = "^5.2"
@@ -26,9 +26,9 @@ flake8-black = "^0.3.0"
 flake8-bugbear = "^20.1.4"
 flake8-import-order = "^0.18.1"
 safety = "^1.9.0"
-mypy = "^0.782"
 pytype = {version = "^2020.6.26", python = "3.7"}
 codecov = "^2.1.8"
+typed-ast = "^1.5.4"
 
 [tool.coverage.paths]
 source = ["src", "*/site-packages"]
diff --git a/src/kallisto/__init__.py b/src/kallisto/__init__.py
index 39e0411..9fd0f8d 100644
--- a/src/kallisto/__init__.py
+++ b/src/kallisto/__init__.py
@@ -1 +1 @@
-__version__ = "1.0.9"
+__version__ = "1.0.10"
diff --git a/src/kallisto/atom.py b/src/kallisto/atom.py
index 7bc735d..04f4bae 100644
--- a/src/kallisto/atom.py
+++ b/src/kallisto/atom.py
@@ -1,5 +1,4 @@
 # src/kallisto/atom.py
-
 import numpy as np
 
 from kallisto.data import atomic_numbers
@@ -52,7 +51,6 @@ class Atom(object):
     __slots__ = ("data", "molecule", "index")
 
     def __init__(self, symbol="X", position=(0, 0, 0), charge=0, molecule=None):
-
         self.data = data = {}
 
         if molecule is None:
diff --git a/src/kallisto/console.py b/src/kallisto/console.py
index c0d449a..c278eb4 100644
--- a/src/kallisto/console.py
+++ b/src/kallisto/console.py
@@ -1,12 +1,12 @@
 # src/kallisto/console.py
-
 from typing import Tuple
 
 import click
 import numpy as np
 
 import kallisto.reader.strucreader as ksr
-from kallisto.utils import errorbye, silentPrinter
+from kallisto.utils import errorbye
+from kallisto.utils import silentPrinter
 
 
 class Config(object):
diff --git a/src/kallisto/data/alpha.py b/src/kallisto/data/alpha.py
index 068ad6a..c6d1377 100644
--- a/src/kallisto/data/alpha.py
+++ b/src/kallisto/data/alpha.py
@@ -1,5 +1,4 @@
 # src/kallisto/data/alpha.py
-
 import numpy as np
 
 secg = np.zeros(shape=(4,), dtype=np.float64)
diff --git a/src/kallisto/data/vdw.py b/src/kallisto/data/vdw.py
index 2fcd8ee..a6d814a 100644
--- a/src/kallisto/data/vdw.py
+++ b/src/kallisto/data/vdw.py
@@ -1,5 +1,4 @@
 # src/kallisto/data/vdw.py
-
 # Scaling factors to match vdw radii from Table 12
 # in J. Phys. Chem. A, Vol. 113, No. 19, 2009
 truhlar = {
diff --git a/src/kallisto/grid.py b/src/kallisto/grid.py
index 9859b28..bd2da42 100644
--- a/src/kallisto/grid.py
+++ b/src/kallisto/grid.py
@@ -1,5 +1,4 @@
 # src/grid.py
-
 from collections import Counter
 
 import numpy as np
diff --git a/src/kallisto/methods.py b/src/kallisto/methods.py
index 793feb2..60f7fe2 100644
--- a/src/kallisto/methods.py
+++ b/src/kallisto/methods.py
@@ -1,5 +1,4 @@
 # src/kallisto/methods.py
-
 from typing import Tuple
 
 import numpy as np
diff --git a/src/kallisto/molecule.py b/src/kallisto/molecule.py
index e6a76cd..f373c09 100644
--- a/src/kallisto/molecule.py
+++ b/src/kallisto/molecule.py
@@ -1,5 +1,4 @@
 # src/kallisto/molecule.py
-
 import os
 from typing import Tuple
 
@@ -35,7 +34,6 @@ def __init__(
         numbers=None,
         charges=None,
     ):
-
         molecule = None
 
         # Get data from another molecule
diff --git a/src/kallisto/reader/strucreader.py b/src/kallisto/reader/strucreader.py
index 99296ab..c820085 100644
--- a/src/kallisto/reader/strucreader.py
+++ b/src/kallisto/reader/strucreader.py
@@ -1,12 +1,11 @@
 # src/kallisto/reader/strucreader.py
-
 from typing import TextIO
 
 import click
 
-from kallisto.molecule import Molecule
 import kallisto.reader.turbomole as tm
 import kallisto.reader.xyz as xyz
+from kallisto.molecule import Molecule
 from kallisto.utils import errorbye
 
 
diff --git a/src/kallisto/reader/turbomole.py b/src/kallisto/reader/turbomole.py
index b01d111..09bc6f4 100644
--- a/src/kallisto/reader/turbomole.py
+++ b/src/kallisto/reader/turbomole.py
@@ -1,5 +1,4 @@
 # src/kallisto/reader/turbomole.py
-
 from kallisto.atom import Atom
 
 
diff --git a/src/kallisto/reader/xyz.py b/src/kallisto/reader/xyz.py
index 0dbc295..e4fefa9 100644
--- a/src/kallisto/reader/xyz.py
+++ b/src/kallisto/reader/xyz.py
@@ -1,5 +1,4 @@
 # src/kallisto/reader/xyz.py
-
 from kallisto.atom import Atom
 from kallisto.units import Bohr
 
diff --git a/src/kallisto/rmsd.py b/src/kallisto/rmsd.py
index eb68fcc..8cd72fc 100644
--- a/src/kallisto/rmsd.py
+++ b/src/kallisto/rmsd.py
@@ -1,5 +1,4 @@
 # src/kallisto/rmsd.py
-
 from collections import Counter
 from typing import Tuple
 
diff --git a/src/kallisto/sort.py b/src/kallisto/sort.py
index ca6952b..8b2adfe 100644
--- a/src/kallisto/sort.py
+++ b/src/kallisto/sort.py
@@ -1,12 +1,10 @@
 # src/kallisto/sort.py
-
-
 from collections import defaultdict
 
 import click
 
-from kallisto.data import chemical_symbols
 import kallisto.reader.strucreader as ksr
+from kallisto.data import chemical_symbols
 from kallisto.units import Bohr
 
 
@@ -14,7 +12,6 @@ class Graph:
     """Define a molecular graph."""
 
     def __init__(self, inp: str, out: click.File):
-
         self.inp = inp
         self.out = out
         self.graph = defaultdict(list)  # type: ignore
@@ -29,7 +26,6 @@ def addEdge(self, u, v):
 
     # method to print a breadth first search
     def BFS(self, s):
-
         # mark all vertices as not visited
         visited = [False] * (len(self.graph))
 
@@ -43,7 +39,6 @@ def BFS(self, s):
         click.echo("{:5}".format(self.nat), file=self.out)  # type: ignore
         click.echo("Created with kallisto", file=self.out)  # type: ignore
         while queue:
-
             # dequeue a vertex from queue
             # and print it
             s = queue.pop(0)
diff --git a/src/kallisto/sterics.py b/src/kallisto/sterics.py
index 76dc5b9..9893a58 100644
--- a/src/kallisto/sterics.py
+++ b/src/kallisto/sterics.py
@@ -1,5 +1,4 @@
 # src/kallisto/sterics.py
-
 import numpy as np
 from scipy.spatial.transform import Rotation as R  # type: ignore
 
diff --git a/src/kallisto/units.py b/src/kallisto/units.py
index 5af09c7..e5cbc1f 100644
--- a/src/kallisto/units.py
+++ b/src/kallisto/units.py
@@ -1,8 +1,17 @@
 # src/kallisto/units.py
-
-from math import pi, sqrt
-
-from scipy.constants import c, e, G, h, k, m_e, m_p, m_u, mu_0, N_A
+from math import pi
+from math import sqrt
+
+from scipy.constants import c
+from scipy.constants import e
+from scipy.constants import G
+from scipy.constants import h
+from scipy.constants import k
+from scipy.constants import m_e
+from scipy.constants import m_p
+from scipy.constants import m_u
+from scipy.constants import mu_0
+from scipy.constants import N_A
 
 version = "2018"
 
@@ -50,8 +59,8 @@ def createUnits(version):
 
     try:
         units = Units(codata[version])
-    except KeyError:
-        raise NotImplementedError("Codata {0} not found".format(version))
+    except KeyError as err:
+        raise NotImplementedError("Codata {0} not found".format(version)) from err
 
     # Define all units
     # permittivity of vacuum
diff --git a/src/kallisto/utils/__init__.py b/src/kallisto/utils/__init__.py
index dbea48b..17eb765 100644
--- a/src/kallisto/utils/__init__.py
+++ b/src/kallisto/utils/__init__.py
@@ -1,5 +1,4 @@
 # src/kallisto/utils/__init__.py
-
 from math import gcd
 
 import click
diff --git a/src/kallisto/utils/alpha.py b/src/kallisto/utils/alpha.py
index 96a9566..8fe46b4 100644
--- a/src/kallisto/utils/alpha.py
+++ b/src/kallisto/utils/alpha.py
@@ -1,5 +1,4 @@
 # src/kallisto/utils/alpha.py
-
 import numpy as np
 
 
diff --git a/tests/conftest.py b/tests/conftest.py
index 96448ed..8277cb5 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -1,10 +1,10 @@
 # tests/conftest.py
-
 import os
 
 import pytest
-
-from tests.store import ch_radical, iridiumCatalyst, pyridine
+from tests.store import ch_radical
+from tests.store import iridiumCatalyst
+from tests.store import pyridine
 
 s = os.linesep
 
diff --git a/tests/store.py b/tests/store.py
index 4ce017a..830f0b0 100644
--- a/tests/store.py
+++ b/tests/store.py
@@ -1,7 +1,5 @@
 # tests/store.py
-
 # Molecular structure store for unit tests
-
 from kallisto.atom import Atom
 from kallisto.molecule import Molecule
 from kallisto.units import Bohr
diff --git a/tests/structures/Et.xyz b/tests/structures/Et.xyz
index f9e595b..c884428 100644
--- a/tests/structures/Et.xyz
+++ b/tests/structures/Et.xyz
@@ -7,4 +7,4 @@ H     -1.47    -1.00     0.27
 C     -1.61     1.03     1.03
 H     -2.71     1.03     1.03
 H     -1.25     0.76     2.03
-H     -1.25     2.03     0.76 
+H     -1.25     2.03     0.76
diff --git a/tests/structures/cmet.xyz b/tests/structures/cmet.xyz
index fa69256..eccd7d0 100644
--- a/tests/structures/cmet.xyz
+++ b/tests/structures/cmet.xyz
@@ -1,75 +1,75 @@
-   73 
+   73
 Created with kallisto
-C     -4.8579   -0.2541    2.8380 
-C     -3.8074   -0.6686    2.0030 
-C     -5.6903   -1.2392    3.3856 
-N     -2.8308    0.0583    1.3763 
-C     -3.6298   -2.0135    1.7390 
-C     -5.4923   -2.5931    3.0900 
-H     -6.4941   -0.9444    4.0602 
-C     -2.0561   -0.8580    0.8080 
-C     -4.4517   -3.0160    2.2465 
-O     -2.5185   -2.1426    0.9555 
-H     -6.1550   -3.3337    3.5362 
-C     -0.7520   -0.6113    0.1756 
-H     -4.2878   -4.0611    2.0190 
-C      0.1755   -1.5727   -0.2603 
-C     -0.3447    0.7443    0.1258 
-N     -0.0790   -2.9304   -0.3006 
-N      1.4046   -1.2067   -0.6777 
-C      0.9299    1.1065   -0.2988 
-H     -1.0370    1.5189    0.4550 
-C      0.9956   -3.9448   -0.2162 
-H     -0.8556   -3.1549   -0.9135 
-C      1.7660    0.0847   -0.6811 
-C      1.4106    2.4641   -0.3061 
-C      1.4775   -3.9809    1.2455 
-C      0.3659   -5.2950   -0.6105 
-C      2.2135   -3.7576   -1.1450 
-H      2.7930    0.2563   -0.9903 
-C      2.3941    3.0757   -1.1131 
-C      1.0484    3.4434    0.5914 
-H      0.6389   -3.8980    1.9464 
-H      2.1516   -3.1408    1.4559 
-H      2.0232   -4.9022    1.4715 
-H     -0.6290   -5.4288   -0.1754 
-H      0.9955   -6.1366   -0.3012 
-H      0.2530   -5.3579   -1.7013 
-H      2.8826   -2.9518   -0.8258 
-H      1.9134   -3.5649   -2.1804 
-H      2.8436   -4.6562   -1.1382 
-N      2.6361    4.3342   -0.7537 
-H      2.9535    2.6509   -1.9382 
-N      1.8316    4.5280    0.3059 
-H      0.3510    3.4486    1.4182 
-C      1.8813    5.7730    1.0633 
-C      1.0124    6.8617    0.4276 
-C      3.3119    6.2656    1.3267 
-H      1.4428    5.5197    2.0388 
-C      1.6921    7.5182   -0.7680 
-H      0.8205    7.6325    1.1851 
-H      0.0367    6.4594    0.1292 
-C      3.9346    6.9937    0.1362 
-H      3.2744    6.9678    2.1698 
-H      3.9608    5.4367    1.6364 
-N      3.0255    7.9928   -0.4196 
-H      1.0691    8.3418   -1.1304 
-H      1.7974    6.8114   -1.6001 
-H      4.8711    7.4537    0.4663 
-H      4.2005    6.3068   -0.6735 
-C      3.4682    9.2042   -0.9364 
-O      4.7876    9.4141   -0.6926 
-O      2.7445   10.0017   -1.5189 
-C      5.4363   10.6718   -1.0172 
-C      4.7763   11.8444   -0.2802 
-C      6.8795   10.5002   -0.5114 
-C      5.4760   10.9179   -2.5288 
-H      4.5007   11.5688    0.7431 
-H      3.8577   12.1649   -0.7836 
-H      5.4361   12.7186   -0.2429 
-H      6.9020   10.0055    0.4666 
-H      7.4054   11.4573   -0.4318 
-H      7.4562    9.8614   -1.1914 
-H      4.4759   11.0709   -2.9448 
-H      5.9044   10.0570   -3.0536 
-H      6.0736   11.8048   -2.7667 
+C     -4.8579   -0.2541    2.8380
+C     -3.8074   -0.6686    2.0030
+C     -5.6903   -1.2392    3.3856
+N     -2.8308    0.0583    1.3763
+C     -3.6298   -2.0135    1.7390
+C     -5.4923   -2.5931    3.0900
+H     -6.4941   -0.9444    4.0602
+C     -2.0561   -0.8580    0.8080
+C     -4.4517   -3.0160    2.2465
+O     -2.5185   -2.1426    0.9555
+H     -6.1550   -3.3337    3.5362
+C     -0.7520   -0.6113    0.1756
+H     -4.2878   -4.0611    2.0190
+C      0.1755   -1.5727   -0.2603
+C     -0.3447    0.7443    0.1258
+N     -0.0790   -2.9304   -0.3006
+N      1.4046   -1.2067   -0.6777
+C      0.9299    1.1065   -0.2988
+H     -1.0370    1.5189    0.4550
+C      0.9956   -3.9448   -0.2162
+H     -0.8556   -3.1549   -0.9135
+C      1.7660    0.0847   -0.6811
+C      1.4106    2.4641   -0.3061
+C      1.4775   -3.9809    1.2455
+C      0.3659   -5.2950   -0.6105
+C      2.2135   -3.7576   -1.1450
+H      2.7930    0.2563   -0.9903
+C      2.3941    3.0757   -1.1131
+C      1.0484    3.4434    0.5914
+H      0.6389   -3.8980    1.9464
+H      2.1516   -3.1408    1.4559
+H      2.0232   -4.9022    1.4715
+H     -0.6290   -5.4288   -0.1754
+H      0.9955   -6.1366   -0.3012
+H      0.2530   -5.3579   -1.7013
+H      2.8826   -2.9518   -0.8258
+H      1.9134   -3.5649   -2.1804
+H      2.8436   -4.6562   -1.1382
+N      2.6361    4.3342   -0.7537
+H      2.9535    2.6509   -1.9382
+N      1.8316    4.5280    0.3059
+H      0.3510    3.4486    1.4182
+C      1.8813    5.7730    1.0633
+C      1.0124    6.8617    0.4276
+C      3.3119    6.2656    1.3267
+H      1.4428    5.5197    2.0388
+C      1.6921    7.5182   -0.7680
+H      0.8205    7.6325    1.1851
+H      0.0367    6.4594    0.1292
+C      3.9346    6.9937    0.1362
+H      3.2744    6.9678    2.1698
+H      3.9608    5.4367    1.6364
+N      3.0255    7.9928   -0.4196
+H      1.0691    8.3418   -1.1304
+H      1.7974    6.8114   -1.6001
+H      4.8711    7.4537    0.4663
+H      4.2005    6.3068   -0.6735
+C      3.4682    9.2042   -0.9364
+O      4.7876    9.4141   -0.6926
+O      2.7445   10.0017   -1.5189
+C      5.4363   10.6718   -1.0172
+C      4.7763   11.8444   -0.2802
+C      6.8795   10.5002   -0.5114
+C      5.4760   10.9179   -2.5288
+H      4.5007   11.5688    0.7431
+H      3.8577   12.1649   -0.7836
+H      5.4361   12.7186   -0.2429
+H      6.9020   10.0055    0.4666
+H      7.4054   11.4573   -0.4318
+H      7.4562    9.8614   -1.1914
+H      4.4759   11.0709   -2.9448
+H      5.9044   10.0570   -3.0536
+H      6.0736   11.8048   -2.7667
diff --git a/tests/structures/nh_case.xyz b/tests/structures/nh_case.xyz
index cabaa3c..03269fd 100644
--- a/tests/structures/nh_case.xyz
+++ b/tests/structures/nh_case.xyz
@@ -1,5 +1,5 @@
 23
- 
+
 C          1.02585       -1.41819        0.10735
 C          2.19641       -0.65325        0.04371
 C          2.14922        0.73805       -0.07490
diff --git a/tests/structures/polarizabilities/al1.xyz b/tests/structures/polarizabilities/al1.xyz
index f960d3e..94a3ff8 100644
--- a/tests/structures/polarizabilities/al1.xyz
+++ b/tests/structures/polarizabilities/al1.xyz
@@ -1,45 +1,45 @@
 43
 Energy =
-Al    7.9290040    1.9942374   15.5300554 
-O     9.5380511    1.4609326   16.3833133 
-O     8.0493840    3.7327013   16.2816194 
-C    10.3087298    2.1520927   17.1348843 
-C    10.0754306    3.4888922   17.4898790 
-C     8.9563757    4.2094908   17.0475598 
-C    11.5319415    1.4334917   17.6465520 
-C     8.7601180    5.6433463   17.4717135 
-H    10.7896622    3.9858421   18.1359106 
-H    12.1571459    2.0745669   18.2717174 
-H    12.1175340    1.0687922   16.7956187 
-H    11.2172901    0.5563365   18.2225455 
-H     7.7961103    5.7386103   17.9832894 
-H     8.7171483    6.2779497   16.5797564 
-H     9.5583490    5.9932608   18.1298056 
-O     6.9627379    1.3906397   17.0455290 
-O     6.3303187    2.5213931   14.6575720 
-C     5.7028385    1.4456164   17.2610870 
-C     4.7673817    1.9567789   16.3496715 
-C     5.1285605    2.4630458   15.0925218 
-C     5.2488051    0.9113747   18.5962257 
-C     4.0716149    2.9846470   14.1518217 
-H     3.7194983    1.9546113   16.6261418 
-H     4.1664881    0.9821532   18.7238713 
-H     5.7482277    1.4699652   19.3954574 
-H     5.5606555   -0.1346559   18.6889708 
-H     4.1238110    2.4297713   13.2087122 
-H     4.2836247    4.0345333   13.9216774 
-H     3.0664678    2.8990441   14.5702048 
-O     7.7854351    0.2567323   14.7860136 
-O     8.9141071    2.6101546   14.0315527 
-C     8.2575507   -0.1786201   13.6795552 
-C     8.9954263    0.5996294   12.7756113 
-C     9.2851429    1.9538360   12.9977813 
-C     7.9723710   -1.6283631   13.3780051 
-C    10.0812405    2.7360774   11.9836901 
-H     9.3539106    0.1355267   11.8642501 
-H     8.3891292   -2.2491372   14.1787291 
-H     8.3903211   -1.9417649   12.4189495 
-H     6.8887455   -1.7888253   13.3748783 
-H    10.3734984    2.1253666   11.1267899 
-H    10.9771982    3.1424849   12.4656220 
-H     9.4845325    3.5877859   11.6393383 
+Al    7.9290040    1.9942374   15.5300554
+O     9.5380511    1.4609326   16.3833133
+O     8.0493840    3.7327013   16.2816194
+C    10.3087298    2.1520927   17.1348843
+C    10.0754306    3.4888922   17.4898790
+C     8.9563757    4.2094908   17.0475598
+C    11.5319415    1.4334917   17.6465520
+C     8.7601180    5.6433463   17.4717135
+H    10.7896622    3.9858421   18.1359106
+H    12.1571459    2.0745669   18.2717174
+H    12.1175340    1.0687922   16.7956187
+H    11.2172901    0.5563365   18.2225455
+H     7.7961103    5.7386103   17.9832894
+H     8.7171483    6.2779497   16.5797564
+H     9.5583490    5.9932608   18.1298056
+O     6.9627379    1.3906397   17.0455290
+O     6.3303187    2.5213931   14.6575720
+C     5.7028385    1.4456164   17.2610870
+C     4.7673817    1.9567789   16.3496715
+C     5.1285605    2.4630458   15.0925218
+C     5.2488051    0.9113747   18.5962257
+C     4.0716149    2.9846470   14.1518217
+H     3.7194983    1.9546113   16.6261418
+H     4.1664881    0.9821532   18.7238713
+H     5.7482277    1.4699652   19.3954574
+H     5.5606555   -0.1346559   18.6889708
+H     4.1238110    2.4297713   13.2087122
+H     4.2836247    4.0345333   13.9216774
+H     3.0664678    2.8990441   14.5702048
+O     7.7854351    0.2567323   14.7860136
+O     8.9141071    2.6101546   14.0315527
+C     8.2575507   -0.1786201   13.6795552
+C     8.9954263    0.5996294   12.7756113
+C     9.2851429    1.9538360   12.9977813
+C     7.9723710   -1.6283631   13.3780051
+C    10.0812405    2.7360774   11.9836901
+H     9.3539106    0.1355267   11.8642501
+H     8.3891292   -2.2491372   14.1787291
+H     8.3903211   -1.9417649   12.4189495
+H     6.8887455   -1.7888253   13.3748783
+H    10.3734984    2.1253666   11.1267899
+H    10.9771982    3.1424849   12.4656220
+H     9.4845325    3.5877859   11.6393383
diff --git a/tests/structures/pyridine_crest.coord b/tests/structures/pyridine_crest.coord
index f06dd0b..757846e 100644
--- a/tests/structures/pyridine_crest.coord
+++ b/tests/structures/pyridine_crest.coord
@@ -1,13 +1,13 @@
 $coord
-         -2.594662424648          0.000975279626         -0.000105719206     n 
-         -1.306291471406          2.143526309691          0.000035910273     c 
-          1.313378265536          2.253332304378         -0.000050717221     c 
-          2.648672584684         -0.000908564363         -0.000122593703     c 
-          1.311601606426         -2.254281219114          0.000042735963     c 
-         -1.307779884759         -2.142685103665          0.000003469159     c 
-         -2.439791471009         -3.846943271334          0.000407495212     h 
-          2.273633703950         -4.051845707996          0.000456787202     h 
-          4.690538492905         -0.001848090940          0.000389732166     h 
-          2.276362501858          4.050383172928          0.000444821835     h 
-         -2.436788884692          3.848811302096          0.000857096921     h 
+         -2.594662424648          0.000975279626         -0.000105719206     n
+         -1.306291471406          2.143526309691          0.000035910273     c
+          1.313378265536          2.253332304378         -0.000050717221     c
+          2.648672584684         -0.000908564363         -0.000122593703     c
+          1.311601606426         -2.254281219114          0.000042735963     c
+         -1.307779884759         -2.142685103665          0.000003469159     c
+         -2.439791471009         -3.846943271334          0.000407495212     h
+          2.273633703950         -4.051845707996          0.000456787202     h
+          4.690538492905         -0.001848090940          0.000389732166     h
+          2.276362501858          4.050383172928          0.000444821835     h
+         -2.436788884692          3.848811302096          0.000857096921     h
 $end
diff --git a/tests/test_alp.py b/tests/test_alp.py
index d67011d..bef2cc5 100644
--- a/tests/test_alp.py
+++ b/tests/test_alp.py
@@ -1,7 +1,5 @@
 # tests/test_alp.py
-
 import numpy as np
-
 from tests.store import ch_radical
 
 
diff --git a/tests/test_atom.py b/tests/test_atom.py
index d5f7ef4..a5a2cc8 100644
--- a/tests/test_atom.py
+++ b/tests/test_atom.py
@@ -1,5 +1,4 @@
 # test/test_atom.py
-
 from kallisto.atom import Atom
 from kallisto.molecule import Molecule
 
diff --git a/tests/test_bonds.py b/tests/test_bonds.py
index c94239c..d28ab06 100644
--- a/tests/test_bonds.py
+++ b/tests/test_bonds.py
@@ -1,6 +1,7 @@
 # tests/test_bonds.py
-
-from tests.store import ch_radical, pyridine, toluene
+from tests.store import ch_radical
+from tests.store import pyridine
+from tests.store import toluene
 
 
 def test_bonds_ch_radical():
diff --git a/tests/test_cli.py b/tests/test_cli.py
index f425f9a..e8dec0c 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -1,5 +1,4 @@
 # tests/test_cli.py
-
 import os
 
 import click.testing
diff --git a/tests/test_cns.py b/tests/test_cns.py
index 1b015ab..47756e5 100644
--- a/tests/test_cns.py
+++ b/tests/test_cns.py
@@ -1,7 +1,5 @@
 # tests/test_cns.py
-
 import numpy as np
-
 from tests.store import ch_radical
 
 
diff --git a/tests/test_eeq.py b/tests/test_eeq.py
index 338cc58..5fda15b 100644
--- a/tests/test_eeq.py
+++ b/tests/test_eeq.py
@@ -1,7 +1,5 @@
 # tests/test_eeq.py
-
 import numpy as np
-
 from tests.store import ch_radical
 
 
diff --git a/tests/test_exs.py b/tests/test_exs.py
index d28025a..39e18b2 100644
--- a/tests/test_exs.py
+++ b/tests/test_exs.py
@@ -1,12 +1,12 @@
 # tests/test_exs.py
-
 import os
 
 import numpy as np
+from tests.store import iridiumCatalyst
+from tests.store import pyridine_mH
 
 from kallisto.rmsd import exchangeSubstructure
 from kallisto.units import Bohr
-from tests.store import iridiumCatalyst, pyridine_mH
 
 
 def test_exs():
diff --git a/tests/test_grid.py b/tests/test_grid.py
index 0927e4a..15103a6 100644
--- a/tests/test_grid.py
+++ b/tests/test_grid.py
@@ -1,6 +1,6 @@
 # test/test_grid.py
-
-from kallisto.grid import getLebedevLaikovGrid, gridSize
+from kallisto.grid import getLebedevLaikovGrid
+from kallisto.grid import gridSize
 
 
 def test_user_can_create_grid_sizes():
diff --git a/tests/test_lig.py b/tests/test_lig.py
index 79d5cf2..f19ce70 100644
--- a/tests/test_lig.py
+++ b/tests/test_lig.py
@@ -1,7 +1,7 @@
 # tests/test_lig.py
+from tests.store import neopentane
 
 from kallisto.rmsd import recursiveGetSubstructures
-from tests.store import neopentane
 
 
 def test_lig_neopentane():
diff --git a/tests/test_molecule.py b/tests/test_molecule.py
index 1f85150..6cc582e 100644
--- a/tests/test_molecule.py
+++ b/tests/test_molecule.py
@@ -1,13 +1,12 @@
 # tests/test_molecule.py
-
 import os
 
 import numpy as np
 import pytest
 
+import kallisto.reader.strucreader as ksr
 from kallisto.atom import Atom
 from kallisto.molecule import Molecule
-import kallisto.reader.strucreader as ksr
 
 # define global lineseperator
 s = os.linesep
@@ -36,7 +35,7 @@ def test_user_can_calculate_eeq_atomic_charges(lithium_hydride_coord):
     molecule = Molecule(symbols=atoms)
     eeq = molecule.get_eeq(charge=0)
     want = [0.51925854, -0.35007273, -0.16918582]
-    difference = sum([a - b for a, b in zip(want, eeq)])
+    difference = sum([a - b for a, b in zip(want, eeq, strict=True)])
     assert difference < 1e-6
 
 
diff --git a/tests/test_prox.py b/tests/test_prox.py
index 4093781..778b509 100644
--- a/tests/test_prox.py
+++ b/tests/test_prox.py
@@ -1,7 +1,5 @@
 # tests/test_prox.py
-
 import numpy as np
-
 from tests.store import toluene
 
 
diff --git a/tests/test_rms.py b/tests/test_rms.py
index 388a1a8..e3fb8b2 100644
--- a/tests/test_rms.py
+++ b/tests/test_rms.py
@@ -1,9 +1,9 @@
 # tests/test_rms.py
-
 import numpy as np
+from tests.store import propanolIntermediate
+from tests.store import propanolLowest
 
 from kallisto.rmsd import rmsd
-from tests.store import propanolIntermediate, propanolLowest
 
 
 def test_rms():
diff --git a/tests/test_stm.py b/tests/test_stm.py
index 92073c4..c6d5c92 100644
--- a/tests/test_stm.py
+++ b/tests/test_stm.py
@@ -1,9 +1,8 @@
 # tests/test_stm.py
-
 import numpy as np
+from tests.store import toluene
 
 from kallisto.sterics import getClassicalSterimol
-from tests.store import toluene
 
 
 def test_stm():
diff --git a/tests/test_strucreader.py b/tests/test_strucreader.py
index a5420e5..f73caf9 100644
--- a/tests/test_strucreader.py
+++ b/tests/test_strucreader.py
@@ -1,9 +1,8 @@
 # tests/test_strucreader.py
-
 import os
 
-from kallisto.atom import Atom
 import kallisto.reader.strucreader as ksr
+from kallisto.atom import Atom
 from kallisto.reader.turbomole import read as tmreader
 from kallisto.reader.xyz import read as xyzreader
 
diff --git a/tests/test_vdw.py b/tests/test_vdw.py
index 580d1ca..ad0ee19 100644
--- a/tests/test_vdw.py
+++ b/tests/test_vdw.py
@@ -1,9 +1,8 @@
 # tests/test_eeq.py
-
 import numpy as np
+from tests.store import ch_radical
 
 from kallisto.units import Bohr
-from tests.store import ch_radical
 
 
 def test_vdw_rahm():
diff --git a/tests/test_version.py b/tests/test_version.py
index 0a960d8..5b5162c 100644
--- a/tests/test_version.py
+++ b/tests/test_version.py
@@ -1,7 +1,6 @@
 # tests/test_version.py
-
 from kallisto import __version__
 
 
 def test_version():
-    assert __version__ == "1.0.9"
+    assert __version__ == "1.0.10"